(3R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 593143
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: c1(CN2CC([C@](C2)(O)C)(C)C)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1C[C@](C(C1)(C)C)(C)O)Cl
• InChI: InChI=1S/C13H18Cl2N2O/c1-12(2)7-17(8-13(12,3)18)6-9-10(14)4-16-5-11(9)15/h4-5,18H,6-8H2,1-3H3/t13-/m0/s1
• InChIKey: NLWQCNVCHWPQJE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[(3,5-dichloro-4-pyridinyl)methyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.177184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9685781
• LogD (pH = 7.4): 2.287489
• Log P: 2.4154112
• Molar Refractivity: 74.3098 cm^3
• Polarizability: 29.379768 Å^3
• Polar Surface Area: 36.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -2.5
• Polar Surface Area: 36.36 Å^2